Search for: All records

Nanocrystalline silicon can have unique thermal transport and mechanical properties governed by its constituent grain microstructure. Here, we use phonon ray-tracing and molecular dynamics simulations to demonstrate the largely tunable thermomechanical behaviors with varying grain sizes (a0) and aspect ratios (ξ). Our work shows that, by selectively increasing the grain size along the heat transfer direction while keeping the grain area constant, the in-plane lattice thermal conductivity (kx) increases more significantly than the cross-plane lattice thermal conductivity (ky) due to anisotropic phonon–grain boundary scattering. While kx generally increases with increasing ξ, a critical value exists for ξ at which kx reaches its maximum. Beyond this transition point, further increases in ξ result in a decrease in kx due to substantial scattering of low-frequency phonons with anisotropic grain boundaries. Moreover, we observe reductions in the elastic and shear modulus with decreasing grain size, and this lattice softening leads to significant reductions in phonon group velocity and thermal conductivity. By considering both thermal and mechanical size effects, we identify two distinct regimes of thermal transport, in which anisotropic phonon–grain boundary scattering becomes more appreciable at low temperatures and lattice softening becomes more pronounced at high temperatures. Through phonon spectral analysis, we attribute the significant thermal conductivity anisotropy in nanograined silicon to grain boundary scattering of low-frequency phonons and the softening-driven thermal conductivity reduction to Umklapp scattering of high-frequency phonons. These findings offer insights into the manipulation of thermomechanical properties of nanocrystalline silicon via microstructure engineering, carrying profound implications for the development of future nanomaterials. 

Shape memory polymers are gaining significant interest as one of the major constituent materials for the emerging field of 4D printing. While 3D-printed metamaterials with shape memory polymers show unique thermomechanical behaviors, their thermal transport properties have received relatively little attention. Here, we show that thermal transport in 3D-printed shape memory polymers strongly depends on the shape, solid volume fraction, and temperature and that thermal radiation plays a critical role. Our infrared thermography measurements reveal thermal transport mechanisms of shape memory polymers in varying shapes from bulk to octet-truss and Kelvin-foam microlattices with volume fractions of 4%–7% and over a temperature range of 30–130 °C. The thermal conductivity of bulk shape memory polymers increases from 0.24 to 0.31 W m −1  K −1 around the glass transition temperature, in which the primary mechanism is the phase-dependent change in thermal conduction. On the contrary, thermal radiation dominates heat transfer in microlattices and its contribution to the Kelvin-foam structure ranges from 68% to 83% and to the octet-truss structure ranges from 59% to 76% over the same temperature range. We attribute this significant role of thermal radiation to the unique combination of a high infrared emissivity and a high surface-to-volume ratio in the shape memory polymer microlattices. Our work also presents an effective medium approach to explain the experimental results and model thermal transport properties with varying shapes, volume fractions, and temperatures. These findings provide new insights into understanding thermal transport mechanisms in 4D-printed shape memory polymers and exploring the design space of thermomechanical metamaterials.